Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study

Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional theory are employed for a comprehensive characte...

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Bibliographic Details
Published inApplied sciences Vol. 14; no. 3; p. 1205
Main Author Kistanov, Andrey A.
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.01.2024
Subjects
DFT
electronic properties
Electrons
migration barrier
monovacancy
Optical properties
Optimization
Phase transitions
Point defects
Simulation
STM
Temperature
Thin films
Transmission electron microscopes
Transmission electron microscopy
Vanadium
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Summary:Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional theory are employed for a comprehensive characterization of typical point defects in the T–VSe2 and H–VSe2 monolayers. Specifically, Se and V monovacancy defects are studied. The formation of monovacancies in T–VSe2 and H–VSe2 monolayers are found to be less favorable than in other common transition-metal dichalcogenides. Meanwhile, Se and V monovacancy defects tune the electronic structure of the T–VSe2 and H–VSe2 monolayers significantly. The scanning tunneling microscopy simulated images obtained could facilitate the detection of monovacancies in T–VSe2 and H–VSe2 monolayers in experiments.
ISSN:2076-3417
2076-3417
DOI:10.3390/app14031205